Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105455/Gau-5583.inp" -scrdir="/home/scan-user-1/run/105455/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8773930.cx1b/rwf ------------------------------------------------------ # freq b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------------------- JNN_AlCl2Brisomer4_1_opt_631Gpp_frequency ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.27486 0.52196 0.19313 Al 1.98564 -0.23853 0.24195 Cl 0.31327 0.05629 1.79486 Cl 2.55956 -2.25071 0.19821 Cl -1.84211 2.5328 0.33734 Br -2.82098 -1.14615 0.11769 Cl 3.39016 1.30311 0.41824 Br 0.40969 0.24359 -1.61435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274859 0.521960 0.193132 2 13 0 1.985643 -0.238532 0.241946 3 17 0 0.313272 0.056286 1.794857 4 17 0 2.559562 -2.250711 0.198210 5 17 0 -1.842110 2.532795 0.337344 6 35 0 -2.820982 -1.146150 0.117687 7 17 0 3.390159 1.303111 0.418241 8 35 0 0.409690 0.243586 -1.614347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348373 0.000000 3 Cl 2.303158 2.301146 0.000000 4 Cl 4.731862 2.092883 3.594069 0.000000 5 Cl 2.094285 4.726632 3.592090 6.502000 0.000000 6 Br 2.275693 4.893144 3.752639 5.493341 3.813276 7 Cl 4.735321 2.092942 3.594006 3.656222 5.375435 8 Br 2.486399 2.482315 3.415706 3.758834 3.757683 6 7 8 6 Br 0.000000 7 Cl 6.683374 0.000000 8 Br 3.920274 3.759947 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.274859 0.521960 -0.193132 2 13 0 -1.985643 -0.238532 -0.241946 3 17 0 -0.313272 0.056286 -1.794857 4 17 0 -2.559562 -2.250711 -0.198210 5 17 0 1.842109 2.532795 -0.337344 6 35 0 2.820982 -1.146150 -0.117687 7 17 0 -3.390159 1.303110 -0.418241 8 35 0 -0.409690 0.243586 1.614347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549376 0.2691816 0.2381601 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7957131234 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41109942 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161980. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.95D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.94D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.39D-06 4.36D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.63D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.31D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.65D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 106.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53749-101.53708-101.53700 -56.16138 Alpha occ. eigenvalues -- -56.16107 -9.52764 -9.47126 -9.47084 -9.47078 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22620 -7.22600 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22559 -7.22553 -4.25041 -4.24904 -2.80434 Alpha occ. eigenvalues -- -2.80358 -2.80322 -2.80232 -2.80174 -2.80028 Alpha occ. eigenvalues -- -0.90105 -0.84317 -0.83838 -0.83123 -0.82857 Alpha occ. eigenvalues -- -0.77971 -0.50591 -0.49656 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42673 -0.40575 -0.39827 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36603 -0.35886 -0.35622 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33881 -0.32218 -0.31883 Alpha virt. eigenvalues -- -0.06710 -0.05432 -0.03100 0.01314 0.01844 Alpha virt. eigenvalues -- 0.02907 0.02974 0.04919 0.08646 0.11696 Alpha virt. eigenvalues -- 0.13434 0.14708 0.15640 0.17580 0.18226 Alpha virt. eigenvalues -- 0.20598 0.29666 0.32481 0.33240 0.33571 Alpha virt. eigenvalues -- 0.33704 0.34490 0.36736 0.39390 0.39703 Alpha virt. eigenvalues -- 0.43018 0.43557 0.44024 0.46707 0.47134 Alpha virt. eigenvalues -- 0.49450 0.50943 0.51697 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57060 0.58873 0.59652 0.60949 Alpha virt. eigenvalues -- 0.61465 0.62796 0.64015 0.64571 0.65287 Alpha virt. eigenvalues -- 0.66662 0.68781 0.74493 0.81034 0.82832 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85179 0.85416 0.85527 Alpha virt. eigenvalues -- 0.85961 0.87229 0.91798 0.92488 0.93953 Alpha virt. eigenvalues -- 0.96245 0.97547 1.00934 1.05254 1.09482 Alpha virt. eigenvalues -- 1.23097 1.24792 1.27600 19.27184 19.58426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308456 -0.041167 0.191443 -0.004022 0.413514 0.443694 2 Al -0.041167 11.287544 0.196562 0.417749 -0.004825 -0.002375 3 Cl 0.191443 0.196562 16.896853 -0.018444 -0.018475 -0.018344 4 Cl -0.004022 0.417749 -0.018444 16.822862 -0.000002 0.000021 5 Cl 0.413514 -0.004825 -0.018475 -0.000002 16.829390 -0.017222 6 Br 0.443694 -0.002375 -0.018344 0.000021 -0.017222 6.762012 7 Cl -0.004088 0.418395 -0.018354 -0.017309 0.000042 -0.000002 8 Br 0.216797 0.220283 -0.048847 -0.017896 -0.017830 -0.017965 7 8 1 Al -0.004088 0.216797 2 Al 0.418395 0.220283 3 Cl -0.018354 -0.048847 4 Cl -0.017309 -0.017896 5 Cl 0.000042 -0.017830 6 Br -0.000002 -0.017965 7 Cl 16.823008 -0.017761 8 Br -0.017761 6.802729 Mulliken charges: 1 1 Al 0.475373 2 Al 0.507834 3 Cl -0.162394 4 Cl -0.182959 5 Cl -0.184592 6 Br -0.149819 7 Cl -0.183933 8 Br -0.119511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475373 2 Al 0.507834 3 Cl -0.162394 4 Cl -0.182959 5 Cl -0.184592 6 Br -0.149819 7 Cl -0.183933 8 Br -0.119511 APT charges: 1 1 Al 1.824395 2 Al 1.845891 3 Cl -0.721318 4 Cl -0.578760 5 Cl -0.590000 6 Br -0.524749 7 Cl -0.582325 8 Br -0.673134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.824395 2 Al 1.845891 3 Cl -0.721318 4 Cl -0.578760 5 Cl -0.590000 6 Br -0.524749 7 Cl -0.582325 8 Br -0.673134 Electronic spatial extent (au): = 3152.7245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1151 Y= 0.0692 Z= -0.0442 Tot= 0.1414 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2267 YY= -114.3297 ZZ= -103.5578 XY= -0.2098 XZ= -0.3039 YZ= 0.5670 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8553 YY= -2.9583 ZZ= 7.8136 XY= -0.2098 XZ= -0.3039 YZ= 0.5670 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3496 YYY= -34.5967 ZZZ= 48.6286 XYY= 30.1895 XXY= -11.2706 XXZ= 21.1885 XZZ= 26.3764 YZZ= -10.2178 YYZ= 19.2161 XYZ= 0.1707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.3229 YYYY= -1300.7710 ZZZZ= -635.6268 XXXY= -117.6102 XXXZ= -41.7103 YYYX= -138.8922 YYYZ= 17.6334 ZZZX= -32.4072 ZZZY= 18.8418 XXYY= -733.9437 XXZZ= -583.4325 YYZZ= -327.3954 XXYZ= 8.2790 YYXZ= -10.7461 ZZXY= -33.8846 N-N= 7.907957131234D+02 E-N=-7.165646646541D+03 KE= 2.329887525916D+03 Exact polarizability: 123.036 -2.389 110.452 0.784 -1.210 84.615 Approx polarizability: 152.623 -8.931 156.813 0.690 -1.673 122.542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4954 -0.0028 -0.0028 -0.0027 0.5238 3.1770 Low frequencies --- 17.1311 55.9240 80.0688 Diagonal vibrational polarizability: 100.3077468 70.4301848 44.6877242 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.1279 55.9237 80.0688 Red. masses -- 42.7385 41.0674 42.8225 Frc consts -- 0.0074 0.0757 0.1618 IR Inten -- 0.3968 0.0393 0.1263 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 0.07 0.02 0.01 -0.02 0.14 0.10 -0.15 0.03 2 13 0.06 -0.03 0.00 0.01 -0.01 0.01 -0.25 0.03 0.01 3 17 -0.03 0.38 -0.02 0.09 -0.11 0.09 -0.10 0.02 0.11 4 17 0.52 -0.17 -0.04 -0.02 0.01 0.47 -0.35 0.05 -0.06 5 17 0.37 -0.02 0.10 -0.01 0.01 0.52 0.46 -0.25 0.06 6 35 -0.26 -0.20 -0.04 0.04 -0.02 -0.35 0.39 0.10 -0.02 7 17 -0.30 -0.35 0.05 0.05 -0.04 -0.56 -0.49 -0.17 0.12 8 35 -0.02 0.26 -0.01 -0.09 0.08 0.07 -0.13 0.10 -0.09 4 5 6 A A A Frequencies -- 92.2135 106.8334 109.5950 Red. masses -- 44.9841 36.5740 43.3357 Frc consts -- 0.2254 0.2459 0.3067 IR Inten -- 0.5404 0.0138 5.1563 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.13 -0.13 -0.02 -0.32 0.00 0.03 -0.04 -0.27 2 13 -0.06 0.07 -0.02 -0.06 0.35 -0.02 0.02 -0.02 -0.14 3 17 -0.15 0.46 -0.10 -0.09 0.18 -0.06 0.00 -0.14 -0.31 4 17 -0.08 0.09 0.49 0.47 0.21 0.07 -0.06 0.01 0.26 5 17 0.25 0.07 -0.09 -0.48 -0.20 -0.06 -0.19 0.08 0.57 6 35 -0.07 0.08 0.18 0.23 -0.14 0.03 0.00 -0.07 0.14 7 17 -0.18 -0.07 -0.33 -0.27 0.17 -0.07 -0.02 -0.01 0.37 8 35 0.16 -0.39 -0.11 -0.04 -0.03 0.03 0.10 0.11 -0.40 7 8 9 A A A Frequencies -- 121.1723 148.9268 154.2903 Red. masses -- 41.4837 35.4378 36.7729 Frc consts -- 0.3589 0.4631 0.5158 IR Inten -- 7.5394 5.1507 6.2880 Atom AN X Y Z X Y Z X Y Z 1 13 -0.22 -0.07 -0.01 0.21 0.14 0.40 0.03 -0.13 -0.02 2 13 -0.08 -0.07 -0.10 0.15 0.01 -0.39 0.05 -0.33 0.05 3 17 -0.13 -0.02 -0.14 0.44 0.13 0.03 -0.19 0.62 -0.03 4 17 0.39 -0.20 0.25 -0.11 0.10 0.28 -0.29 -0.27 0.03 5 17 0.34 -0.24 -0.02 -0.09 0.20 -0.26 -0.22 -0.07 -0.04 6 35 0.02 0.18 -0.02 0.02 -0.12 -0.08 0.16 -0.10 0.03 7 17 0.35 0.36 0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 8 35 -0.34 -0.09 -0.07 -0.23 -0.07 -0.07 -0.05 0.16 0.00 10 11 12 A A A Frequencies -- 185.7889 211.1411 257.3004 Red. masses -- 35.9441 33.3000 39.7128 Frc consts -- 0.7310 0.8747 1.5490 IR Inten -- 0.8989 20.9559 9.6263 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 0.21 -0.02 -0.14 -0.07 0.63 -0.13 -0.21 0.10 2 13 -0.39 -0.06 0.25 -0.23 -0.09 -0.53 0.18 0.06 0.42 3 17 -0.10 -0.05 0.47 -0.15 0.00 0.13 0.28 0.13 0.47 4 17 0.15 -0.26 -0.04 0.01 -0.19 0.01 0.02 0.17 -0.03 5 17 -0.01 0.37 -0.03 -0.05 -0.18 -0.01 -0.13 -0.40 -0.03 6 35 0.07 -0.16 0.00 -0.05 0.07 -0.01 -0.15 0.17 -0.03 7 17 -0.02 0.30 -0.08 -0.06 0.17 -0.02 0.11 -0.15 -0.01 8 35 -0.05 -0.04 -0.22 0.29 0.07 -0.08 0.00 -0.01 -0.33 13 14 15 A A A Frequencies -- 288.9206 384.3927 424.0136 Red. masses -- 34.0525 29.9385 30.3799 Frc consts -- 1.6748 2.6063 3.2181 IR Inten -- 48.2294 153.5225 274.3713 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 -0.10 -0.30 -0.23 0.09 0.56 0.86 -0.12 0.15 2 13 -0.38 -0.08 0.07 -0.05 0.02 0.59 0.15 0.05 0.12 3 17 0.64 0.15 -0.12 0.07 -0.02 -0.47 -0.15 -0.03 -0.20 4 17 -0.08 -0.34 0.05 -0.02 -0.06 -0.05 -0.04 -0.14 -0.01 5 17 -0.06 -0.14 0.00 0.04 0.10 -0.05 -0.09 -0.19 0.01 6 35 -0.06 0.06 -0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 7 17 -0.22 0.28 0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 8 35 0.07 0.03 0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 16 17 18 A A A Frequencies -- 492.8996 574.3196 614.4587 Red. masses -- 29.9255 29.4080 29.1095 Frc consts -- 4.2836 5.7151 6.4755 IR Inten -- 106.9533 121.9150 197.0516 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 0.09 -0.01 2 13 0.75 0.17 -0.01 -0.03 -0.09 0.01 -0.20 0.83 -0.05 3 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 4 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 5 17 0.01 0.01 0.00 -0.13 -0.48 0.03 -0.01 -0.05 0.00 6 35 0.04 -0.04 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 7 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 8 35 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3252.151426704.549197577.84902 X 0.99971 0.02340 0.00575 Y -0.02331 0.99961 -0.01509 Z -0.00610 0.01495 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02663 0.01292 0.01143 Rotational constants (GHZ): 0.55494 0.26918 0.23816 Zero-point vibrational energy 25835.7 (Joules/Mol) 6.17487 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.64 80.46 115.20 132.67 153.71 (Kelvin) 157.68 174.34 214.27 221.99 267.31 303.78 370.20 415.69 553.05 610.06 709.17 826.32 884.07 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034442 Sum of electronic and zero-point Energies= -2352.401259 Sum of electronic and thermal Energies= -2352.388556 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.862 121.924 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.901 44.989 Vibration 1 0.593 1.986 6.942 Vibration 2 0.596 1.975 4.596 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.613 Vibration 5 0.606 1.944 3.326 Vibration 6 0.606 1.942 3.276 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.619 Vibration 10 0.632 1.859 2.269 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.750 1.680 Vibration 13 0.685 1.694 1.480 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.878 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.695683D+16 15.842412 36.478501 Total V=0 0.233679D+21 20.368620 46.900480 Vib (Bot) 0.583249D+01 0.765854 1.763444 Vib (Bot) 1 0.120952D+02 1.082614 2.492811 Vib (Bot) 2 0.369427D+01 0.567529 1.306783 Vib (Bot) 3 0.257206D+01 0.410281 0.944706 Vib (Bot) 4 0.222879D+01 0.348070 0.801461 Vib (Bot) 5 0.191839D+01 0.282936 0.651484 Vib (Bot) 6 0.186897D+01 0.271602 0.625386 Vib (Bot) 7 0.168604D+01 0.226869 0.522385 Vib (Bot) 8 0.136196D+01 0.134163 0.308921 Vib (Bot) 9 0.131256D+01 0.118118 0.271976 Vib (Bot) 10 0.107888D+01 0.032973 0.075923 Vib (Bot) 11 0.940249D+00 -0.026757 -0.061610 Vib (Bot) 12 0.755881D+00 -0.121547 -0.279871 Vib (Bot) 13 0.662278D+00 -0.178960 -0.412070 Vib (Bot) 14 0.468917D+00 -0.328904 -0.757329 Vib (Bot) 15 0.412839D+00 -0.384219 -0.884697 Vib (Bot) 16 0.335537D+00 -0.474260 -1.092024 Vib (Bot) 17 0.266834D+00 -0.573758 -1.321128 Vib (Bot) 18 0.239390D+00 -0.620894 -1.429662 Vib (V=0) 0.195913D+06 5.292062 12.185424 Vib (V=0) 1 0.126056D+02 1.100562 2.534138 Vib (V=0) 2 0.422795D+01 0.626130 1.441718 Vib (V=0) 3 0.312021D+01 0.494183 1.137899 Vib (V=0) 4 0.278419D+01 0.444699 1.023957 Vib (V=0) 5 0.248247D+01 0.394885 0.909256 Vib (V=0) 6 0.243469D+01 0.386444 0.889821 Vib (V=0) 7 0.225862D+01 0.353843 0.814754 Vib (V=0) 8 0.195083D+01 0.290221 0.668257 Vib (V=0) 9 0.190456D+01 0.279796 0.644253 Vib (V=0) 10 0.168911D+01 0.227658 0.524201 Vib (V=0) 11 0.156493D+01 0.194494 0.447839 Vib (V=0) 12 0.140629D+01 0.148074 0.340953 Vib (V=0) 13 0.132983D+01 0.123795 0.285048 Vib (V=0) 14 0.118548D+01 0.073894 0.170148 Vib (V=0) 15 0.114841D+01 0.060097 0.138379 Vib (V=0) 16 0.110215D+01 0.042241 0.097263 Vib (V=0) 17 0.106675D+01 0.028061 0.064612 Vib (V=0) 18 0.105435D+01 0.022986 0.052928 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460140D+07 6.662890 15.341870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000007030 0.000013962 -0.000029656 2 13 0.000008270 0.000004072 -0.000008650 3 17 0.000009085 -0.000015598 0.000024539 4 17 -0.000005484 0.000002107 0.000010444 5 17 0.000004704 -0.000002141 -0.000000975 6 35 -0.000000588 0.000000649 0.000009287 7 17 -0.000003404 -0.000002007 -0.000014251 8 35 -0.000005554 -0.000001043 0.000009263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029656 RMS 0.000010813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00051 0.00500 0.01061 0.01617 0.01625 Eigenvalues --- 0.01990 0.02359 0.02954 0.03579 0.05002 Eigenvalues --- 0.07040 0.11204 0.12343 0.17651 0.23745 Eigenvalues --- 0.28370 0.38208 0.42161 Angle between quadratic step and forces= 80.04 degrees. Linear search not attempted -- first point. TrRot= 0.000253 -0.000031 0.000012 0.000032 -0.000007 0.000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.40913 -0.00001 0.00000 -0.00019 0.00000 -2.40914 Y1 0.98636 0.00001 0.00000 -0.00013 -0.00031 0.98605 Z1 0.36497 -0.00003 0.00000 -0.00040 -0.00041 0.36456 X2 3.75232 0.00001 0.00000 -0.00031 -0.00003 3.75229 Y2 -0.45076 0.00000 0.00000 -0.00038 -0.00017 -0.45093 Z2 0.45721 -0.00001 0.00000 0.00014 0.00018 0.45739 X3 0.59200 0.00001 0.00000 -0.00116 -0.00094 0.59106 Y3 0.10637 -0.00002 0.00000 -0.00446 -0.00446 0.10191 Z3 3.39179 0.00002 0.00000 -0.00009 -0.00008 3.39171 X4 4.83687 -0.00001 0.00000 0.00396 0.00448 4.84135 Y4 -4.25323 0.00000 0.00000 0.00085 0.00113 -4.25210 Z4 0.37456 0.00001 0.00000 0.00098 0.00103 0.37559 X5 -3.48108 0.00000 0.00000 0.00471 0.00465 -3.47643 Y5 4.78629 0.00000 0.00000 0.00117 0.00092 4.78721 Z5 0.63749 0.00000 0.00000 0.00045 0.00044 0.63792 X6 -5.33088 0.00000 0.00000 -0.00408 -0.00369 -5.33457 Y6 -2.16591 0.00000 0.00000 0.00346 0.00309 -2.16282 Z6 0.22240 0.00001 0.00000 -0.00009 -0.00011 0.22228 X7 6.40647 0.00000 0.00000 -0.00381 -0.00372 6.40275 Y7 2.46252 0.00000 0.00000 0.00291 0.00329 2.46581 Z7 0.79036 -0.00001 0.00000 -0.00092 -0.00086 0.78950 X8 0.77420 -0.00001 0.00000 -0.00100 -0.00076 0.77345 Y8 0.46031 0.00000 0.00000 -0.00349 -0.00348 0.45683 Z8 -3.05067 0.00001 0.00000 -0.00020 -0.00018 -3.05085 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004655 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-4.817455D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# freq b3lyp/gen geom=connectivity pseudo=read gfinput\\JNN_AlCl2B risomer4_1_opt_631Gpp_frequency\\0,1\Al,-1.274859,0.52196,0.193132\Al, 1.985643,-0.238532,0.241946\Cl,0.313272,0.056286,1.794857\Cl,2.559562, -2.250711,0.19821\Cl,-1.84211,2.532795,0.337344\Br,-2.820982,-1.14615, 0.117687\Cl,3.390159,1.303111,0.418241\Br,0.40969,0.243586,-1.614347\\ Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4110994\RMSD=6.783e-09\RMS F=1.081e-05\ZeroPoint=0.0098403\Thermal=0.0225434\Dipole=0.0452654,0.0 272396,0.0173809\DipoleDeriv=2.2465428,-0.0357351,-0.0517975,-0.054278 6,1.8882927,0.0447691,-0.06725,0.0448189,1.3383482,2.2610398,-0.067677 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023,-0.00245948,-0.03559146,-0.01753691,0.00592439,-0.03707267,0.00084 125,0.00119552,-0.01797039,-0.00212101,0.00142413,0.00050623,0.0023979 5,-0.00146762,0.00030303,0.00200093,0.00017369,0.00062242,-0.00296929, -0.00032013,0.00005526,-0.00098316,-0.00447051,0.08914759\\0.00000703, -0.00001396,0.00002966,-0.00000827,-0.00000407,0.00000865,-0.00000909, 0.00001560,-0.00002454,0.00000548,-0.00000211,-0.00001044,-0.00000470, 0.00000214,0.00000098,0.00000059,-0.00000065,-0.00000929,0.00000340,0. 00000201,0.00001425,0.00000555,0.00000104,-0.00000926\\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 2 minutes 51.6 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 12:54:30 2015.